ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate

C38H37ClF4N6O5 — CID 170387080

IUPACethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate
SMILESCCOC(=O)CNCc1cc(F)c2oc(-c3cccc(-c4cccc5c4CC[C@H]5Nc4nc(OC)c(CN5CC[C@@H](O)C5)nc4C(F)(F)F)c3Cl)nc2c1
InChIInChI=1S/C38H37ClF4N6O5/c1-3-53-31(51)17-44-16-20-14-27(40)33-29(15-20)47-36(54-33)26-9-5-8-25(32(26)39)22-6-4-7-24-23(22)10-11-28(24)46-35-34(38(41,42)43)45-30(37(48-35)52-2)19-49-13-12-21(50)18-49/h4-9,14-15,21,28,44,50H,3,10-13,16-19H2,1-2H3,(H,46,48)/t21-,28-/m1/s1
InChIKeyXHUNGCGMMIBFGZ-LYZGTLIUSA-N
MW769.20 g/mol
LogP7.09
Rot. Bonds12

About ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate

ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate (PubChem CID 170387080) has the molecular formula C38H37ClF4N6O5 and a molecular weight of 769.20 g/mol. Its IUPAC name is ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate
PubChem CID170387080
Molecular FormulaC38H37ClF4N6O5
Molecular Weight769.20 g/mol
Exact Mass768.25
IUPAC Nameethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate
SMILESCCOC(=O)CNCc1cc(F)c2oc(-c3cccc(-c4cccc5c4CC[C@H]5Nc4nc(OC)c(CN5CC[C@@H](O)C5)nc4C(F)(F)F)c3Cl)nc2c1
InChIInChI=1S/C38H37ClF4N6O5/c1-3-53-31(51)17-44-16-20-14-27(40)33-29(15-20)47-36(54-33)26-9-5-8-25(32(26)39)22-6-4-7-24-23(22)10-11-28(24)46-35-34(38(41,42)43)45-30(37(48-35)52-2)19-49-13-12-21(50)18-49/h4-9,14-15,21,28,44,50H,3,10-13,16-19H2,1-2H3,(H,46,48)/t21-,28-/m1/s1
InChIKeyXHUNGCGMMIBFGZ-LYZGTLIUSA-N
XLogP7.09
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.20
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate?
The IUPAC name of ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate (CID 170387080) is ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate is CCOC(=O)CNCc1cc(F)c2oc(-c3cccc(-c4cccc5c4CC[C@H]5Nc4nc(OC)c(CN5CC[C@@H](O)C5)nc4C(F)(F)F)c3Cl)nc2c1.
What is the InChIKey of ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate?
The InChIKey is XHUNGCGMMIBFGZ-LYZGTLIUSA-N. The full InChI is InChI=1S/C38H37ClF4N6O5/c1-3-53-31(51)17-44-16-20-14-27(40)33-29(15-20)47-36(54-33)26-9-5-8-25(32(26)39)22-6-4-7-24-23(22)10-11-28(24)46-35-34(38(41,42)43)45-30(37(48-35)52-2)19-49-13-12-21(50)18-49/h4-9,14-15,21,28,44,50H,3,10-13,16-19H2,1-2H3,(H,46,48)/t21-,28-/m1/s1.
What are the key properties of ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate?
ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate has a molecular weight of 769.20 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-chloro-3-[(1R)-1-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]phenyl]-7-fluoro-1,3-benzoxazol-5-yl]methylamino]acetate is sourced from PubChem (CID 170387080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).